Crystallography Open Database

Information card for entry 4329203

Preview

Coordinates	4329203.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H100 O4 S4 Zr
Calculated formula	C72 H100 O4 S4 Zr
SMILES	c12c(cc(cc1C(C)(C)C)C(C)(C)C)SCC[S]1[Zr]34(O2)(Oc2c(cc(cc2C(C)(C)C)C(C)(C)C)SCC[S]4c2c(O3)c(cc(c2)C(C)(C)C)C(C)(C)C)Oc2c1cc(cc2C(C)(C)C)C(C)(C)C.c1ccccc1.c1ccccc1
Title of publication	Synthesis, Characterization, and Lactide Polymerization Activity of Group 4 Metal Complexes Containing Two Bis(phenolate) Ligands
Authors of publication	Andreas Sauer; Jean-Charles Buffet; Thomas P. Spaniol; Haruki Nagae; Kazushi Mashima; Jun Okuda
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	5764 - 5770
a	13.253 ± 0.003 Å
b	17.565 ± 0.003 Å
c	29.055 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	6764 ± 2 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0882
Residual factor for significantly intense reflections	0.0624
Weighted residual factors for significantly intense reflections	0.1694
Weighted residual factors for all reflections included in the refinement	0.1771
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179395 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/92.	4329203.cif
78243	2013-04-01	cif/ Adding structures of 4329203 via cif-deposit CGI script.	4329203.cif